[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate

C25H36O6 — CID 124900505

IUPAC[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@H]2C(C)=O)[C@@H]2CC[C@@H]3CC4(CC(=O)[C@@]3(C)[C@@H]21)OCCO4
InChIInChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
InChIKeyRUQBPCMPFRJFIH-YLKNPEJASA-N
MW432.56 g/mol
LogP3.70
Rot. Bonds2

About [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate

[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate (PubChem CID 124900505) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate.

Molecular Properties

Compound Name[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
PubChem CID124900505
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@H]2C(C)=O)[C@@H]2CC[C@@H]3CC4(CC(=O)[C@@]3(C)[C@@H]21)OCCO4
InChIInChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
InChIKeyRUQBPCMPFRJFIH-YLKNPEJASA-N
XLogP3.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate with MolForge

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Related Compounds

(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
CID 99600269
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 88780250
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-(2-bromopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 22810347
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125031372
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335

Frequently Asked Questions

What is the IUPAC name of [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate?
The IUPAC name of [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate (CID 124900505) is [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate.
What is the SMILES notation for [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate?
The canonical SMILES for [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@H]2C(C)=O)[C@@H]2CC[C@@H]3CC4(CC(=O)[C@@]3(C)[C@@H]21)OCCO4.
What is the InChIKey of [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate?
The InChIKey is RUQBPCMPFRJFIH-YLKNPEJASA-N. The full InChI is InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16-,17+,18+,19-,20-,22+,23-,24+/m1/s1.
What are the key properties of [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate?
[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate is sourced from PubChem (CID 124900505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).